methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C13H16N2O4 — CID 94075968

IUPACmethyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2OC)C1
InChIInChI=1S/C13H16N2O4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7,14H2,1-2H3/t8-/m1/s1
InChIKeyHTBNPCIQZQNHBB-MRVPVSSYSA-N
MW264.28 g/mol
LogP0.80
Rot. Bonds3

About methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075968) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075968
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2OC)C1
InChIInChI=1S/C13H16N2O4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7,14H2,1-2H3/t8-/m1/s1
InChIKeyHTBNPCIQZQNHBB-MRVPVSSYSA-N
XLogP0.80
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9396744
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075968) is methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2OC)C1.
What is the InChIKey of methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HTBNPCIQZQNHBB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7,14H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).